{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2023:AWCHSFJ5JTKRQFGUEN7Z2VBQXO","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"877f5046d6bf55e20532986524396f0c0c2db63bf13cc2d7ddf6dbd31e58605f","cross_cats_sorted":["cs.LG"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"q-bio.BM","submitted_at":"2023-09-29T22:39:18Z","title_canon_sha256":"c3894f1e585fe39259738e7a0a88ad5706ea3d72e1354868db6e292b86f7b1ae"},"schema_version":"1.0","source":{"id":"2310.00174","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2310.00174","created_at":"2026-07-05T06:56:02Z"},{"alias_kind":"arxiv_version","alias_value":"2310.00174v1","created_at":"2026-07-05T06:56:02Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2310.00174","created_at":"2026-07-05T06:56:02Z"},{"alias_kind":"pith_short_12","alias_value":"AWCHSFJ5JTKR","created_at":"2026-07-05T06:56:02Z"},{"alias_kind":"pith_short_16","alias_value":"AWCHSFJ5JTKRQFGU","created_at":"2026-07-05T06:56:02Z"},{"alias_kind":"pith_short_8","alias_value":"AWCHSFJ5","created_at":"2026-07-05T06:56:02Z"}],"graph_snapshots":[{"event_id":"sha256:fb7dc12eae40d53e14de68b2eed36167af4fec586d280be5e5aa7a8b1c3a7a52","target":"graph","created_at":"2026-07-05T06:56:02Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2310.00174/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"While investigating methods to predict small molecule potencies, we found random forests or support vector machines paired with extended-connectivity fingerprints (ECFP) consistently outperformed recently developed methods. A detailed investigation into regression algorithms and molecular fingerprints revealed gradient-boosted decision trees, particularly CatBoost, in conjunction with a combination of ECFP, Avalon, and ErG fingerprints, as well as 200 molecular properties, to be most effective. Incorporating a graph neural network fingerprint further enhanced performance. We successfully valid","authors_text":"James H. Notwell, Michael W. Wood","cross_cats":["cs.LG"],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"q-bio.BM","submitted_at":"2023-09-29T22:39:18Z","title":"ADMET property prediction through combinations of molecular fingerprints"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2310.00174","kind":"arxiv","version":1},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:0bcbb6c37827e590fc209cc85b26b6f2a1a1f7af5690b3cb2d1de53405e9c787","target":"record","created_at":"2026-07-05T06:56:02Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"877f5046d6bf55e20532986524396f0c0c2db63bf13cc2d7ddf6dbd31e58605f","cross_cats_sorted":["cs.LG"],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"q-bio.BM","submitted_at":"2023-09-29T22:39:18Z","title_canon_sha256":"c3894f1e585fe39259738e7a0a88ad5706ea3d72e1354868db6e292b86f7b1ae"},"schema_version":"1.0","source":{"id":"2310.00174","kind":"arxiv","version":1}},"canonical_sha256":"058479153d4cd51814d4237f9d5430bb92e51666dcd3879c31bf3b71da50d227","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"058479153d4cd51814d4237f9d5430bb92e51666dcd3879c31bf3b71da50d227","first_computed_at":"2026-07-05T06:56:02.254664Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T06:56:02.254664Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"+HEdwdkQi+eG9HCtEkdKMQUha9XJhpRJ8hWD500rpvmFWM7DOIBvQQ42mbGGg1lcQ4HSJZM7Heo7IAGiuGR9Bw==","signature_status":"signed_v1","signed_at":"2026-07-05T06:56:02.255079Z","signed_message":"canonical_sha256_bytes"},"source_id":"2310.00174","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:0bcbb6c37827e590fc209cc85b26b6f2a1a1f7af5690b3cb2d1de53405e9c787","sha256:fb7dc12eae40d53e14de68b2eed36167af4fec586d280be5e5aa7a8b1c3a7a52"],"state_sha256":"c9412d75ee9d8c01a20a91016b5f129501f4f957010f2774e2400bf7bde27fcf"}